GENERAL INFO

Title: 000144944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 1 O 4 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1378.21366082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4484 5.9929 0.2717 9.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8444 -110.3090 -90.7965 3.7846 -3.2257 -4.0440

JOB |

Energies

Energy Value Units
SCF Done: -1378.21354136 Eh
Zero-point correction 0.197247 Eh
Thermal correction to Energy 0.211289 Eh
Thermal correction to Enthalpy 0.212233 Eh
Thermal correction to Gibbs Free Energy 0.155912 Eh
Sum of electronic and zero-point Energies -1378.016294 Eh
Sum of electronic and thermal Energies -1378.002253 Eh
Sum of electronic and thermal Enthalpies -1378.001308 Eh
Sum of electronic and thermal Free Energies -1378.057630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3375 -4.3336 1.7842 9.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2892 -111.2025 -90.2905 -2.0100 4.1167 3.4656

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